UGa3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070301 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

UGa3Ni

MP-ID

mp-1070301

Elements

Sites

Density

9.4720

g/cm³

Volume

88.69

Å³

Cell a

5.9020

Cell b

5.9020

Cell c

5.9020

α Angle

138.69

β Angle

138.69

γ Angle

59.85

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.34	5.1151	8.7	(1,1,-1)
23.06	3.8567	26.1	(1,0,0)
30.36	2.9444	22.1	(0,0,1)
33.98	2.6383	57.8	(2,1,-1)
35.09	2.5576	12.9	(2,2,-2)
35.17	2.5518	100.0	(1,1,0)
43.47	2.0820	46.0	(1,-1,1)
47.06	1.9308	2.4	(2,2,-1)
47.13	1.9284	3.2	(2,0,0)
49.65	1.8363	25.6	(3,2,-2)
49.77	1.8321	7.6	(1,0,1)
56.29	1.6344	27.6	(2,1,0)
57.04	1.6146	13.2	(3,1,-1)
63.00	1.4755	13.4	(3,3,-2)
63.16	1.4722	15.0	(0,0,2)
66.04	1.4148	1.3	(1,1,1)
67.98	1.3790	5.2	(4,3,-3)
68.08	1.3772	20.2	(3,2,-1)
68.18	1.3754	1.7	(2,-1,1)
71.67	1.3168	4.1	(1,-1,2)
73.69	1.2856	6.4	(3,0,0)
74.15	1.2788	3.0	(4,4,-4)
74.35	1.2759	6.2	(2,2,0)
74.39	1.2752	23.2	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.27433

eV/atom

Energy/atom

-5.50550

eV/atom

Energy above Hull

0.0437

eV/atom

Uncorrected Energy

-5.5055

eV/atom

Volume/atom

17.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1925

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.6653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1861

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.505

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.600

Related Tasks

Related computation task IDs (5)

aaacixso aaadblap aaadwjfh aaaetgcf aaafcxfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070301

Reference Citation

The crystal structure and related material properties of UGa3Ni were obtained from the Materials Project database (MP-ID: mp-1070301, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_UGa3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90200104
_cell_length_b   5.90200104
_cell_length_c   5.90200104
_cell_angle_alpha   138.68792662
_cell_angle_beta   138.68792662
_cell_angle_gamma   59.85102376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UGa3Ni
_chemical_formula_sum   'U1 Ga3 Ni1'
_cell_volume   88.68806150
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  U  U0  1  0.99429500  0.99429500  0.00000000  1.0
  Ga  Ga1  1  0.40963200  0.40963200  0.00000000  1.0
  Ga  Ga2  1  0.24610400  0.74610400  0.50000000  1.0
  Ga  Ga3  1  0.74610400  0.24610400  0.50000000  1.0
  Ni  Ni4  1  0.63386600  0.63386600  0.00000000  1.0

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